Quantifying the non-RRKM effect in the H + O2⇄ OH + O reaction

International Journal of Chemical Kinetics

Volumn 29, Issue 4, 1997, Pages 275-287

  Miller, James A ^a   Garrett, Bruce C ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; MATHEMATICAL MODELS; OXYGEN; PEROXIDES; PHASE TRANSITIONS; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

MICROCANONICAL VARIATIONAL TRANSITION STATE THEORY; QUASICLASSICAL TRAJECTORY CALCULATIONS; THERMAL RATE COEFFICIENT;

REACTION KINETICS;

EID: 0031122276     PISSN: 05388066     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-4601(1997)29:4<275::AID-KIN6>3.0.CO;2-R     Document Type: Article

References (62)

1. J. A. Miller and G. A. Fisk, Chem. Eng. News, 65, 22 (1987).
2. J. A. Miller, R. J. Kee, and C. K. Westbrook, Ann. Rev. Phys. Chem., 41, 345 (1990).
3. J. A. Miller, J Chem. Phys., 84, 6170 (1986).
4. J. A. Miller, J. Chem. Phys., 74, 5120 (1981).
5. J. A. Miller, J. Chem. Phys., 75, 5349 (1981),
6. C. F Melius and R. J. Blint, Chem. Phys. Lett., 64, 183 (1979).
7. L. A. M. Quintales, A. J. C. Varandas, and J. M. Alvariño, J. Phys. Chem., 92, 4552 (1988).
8. M. R. Pastrana, L. A. M. Quintales, J. Brandão, and A. J. C. Varandas, J. Phys. Chem., 94, 8073 (1990).
9. A. J. C. Varandas, J. Brandão, and M. R. Pastrana, J. Chem. Phys., 96, 5137 (1992).
10. A. J. C. Varandas and J. M. C. Marques, J. Chem. Phys., 99, 1076 (1993).
11. A. J. Varandas, Molecular Physics, 85, 1159 (1995).
12. A. J. C. Varandas, Chem. Phys. Lett., 235, 111 (1995).
13. J, Troe, J. Phys. Chem., 90, 3485 (1986).
14. J. Troe, Ber. Bunsenges. Phys. Chem., 94, 1183 (1990).
15. J. Troe, Twenty-Second Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1989, pp. 843-862.
16. D. C. Clary and H. J. Werner, Chem. Phys. Lett., 112, 346 (1984).
17. D. C. Clary, Mol. Phys., 53, 3 (1984).
18. J. Davidsson and G. Nyman, Chem. Phys., 125, 171 (1988).
19. J. Davidsson and G. Nyman, J. Chem. Phys., 92, 2407 (1990).
20. G. Nyman and J. Davidsson, J. Chem. Phys., 92, 2415 (1990).
21. M. M. Graff and A. F. Wagner, J. Chem. Phys., 92, 2423 (1990).
22. M. M. Graff and A. F. Wagner, Chem. Phys. Lett., 174, 287 (1990).
23. S. N. Rai and D. G. Truhlar, J. Chem. Phys., 79, 6046 (1983).
24. W. J. Lemon and W. L. Hase, J. Phys. Chem., 91, 1596 (1987).
25. K. Song and W. J. Chesnavich, J. Chem. Phys., 91, 4664 (1989).
26. K. Song and W. J. Chesnavich, J. Chem. Phys., 93, 5751 (1990).
27. S. P. Walch, C. M. Rohlfmg, C. F. Melius, and C. W. Bauschlicher, Jr., J Chem. Phys., 88, 6273 (1988).
28. S. P. Walch and R. J. Duchovic, J. Chem. Phys., 94, 7068 (1991).
29. C. Leforestier and W. H. Miller, J. Chem, Phys., 100, 733 (1994).
30. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys., 101, 3671 (1994).
31. 32a. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys., 99, 9310 (1993).
32. 32b. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys., 102, 5998 (1995).
33. C.-Y. Yang and S. J. Klippenstein, J. Chem. Phys., 103, 7287 (1995).
34. G. L. Schott, Combust. Flame, 21, 357 (1973).
35. P. Frank and Th. Just, Ber Bunsenges. Phys. Chem., 89, 181 (1985).
36. N. Fujii and K. S. Shin, Chem. Phys. Lett., 151, 461 (1988).
37. N. Fujii, T. Sato, H. Miyama, K. S. Shin, and W. C. Gardiner, Jr., Seventeenth Symposium (International) on Shock Waves and Shock Tubes, American Institute of Physics, New York, 1989, p. 456.
38. T. Yuan, C. Wang, C.-L. Yu, M. Frenklach, and M. J. Rabinowitz, J. Phys. Chem., 95, 1258 (1991).
39. A. N. Pirraglia, J. V. Michael, J. W. Sutherland, and R. B. Klemm, J. Phys. Chem., 93, 282 (1989).
40. K. S. Shin and J. V. Michael, J. Chem. Phys., 95, 262 (1991).
41. D. A. Masten, R. K. Hanson, and C. T. Bowman, J. Chem. Phys., 96, 7119 (1990).
42. H. Du and J. P. Hessler, J. Chem. Phys., 96, 1077 (1992).
43. C.-L. Yu, M. Frenklach, D. A. Masten, R. K. Hanson, and C. T. Bowman, J. Phys. Chem., 98, 4770 (1994).
44. M. J. Howard and I. W. M. Smith, J. Chem. Soc. Faraday Trans. 2, 77, 997 (1981).
45. K. Kassler and K. Kleinermanns, J. Chem. Phys., 97, 374 (1992).
46. A. Jacobs, H. R. Volpp, and J. Wolfrum, Chem. Phys. Lett., 177, 200 (1991).
47. R. S. Lewis and R. T. Watson, J. Phys. Chem., 84, 3495 (1980).
48. W. H. Brune, J. J. Schwab, and J. G. Anderson, J. Phys. Chem., 87, 4503 (1983).
49. A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, Comp. Phys. Comm., 47, 91 (1987); D.-H. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D, Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Comp. Phys. Comm., 71, 235 (1992).
50. A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, Comp. Phys. Comm., 47, 91 (1987); D.-H. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D, Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Comp. Phys. Comm., 71, 235 (1992).
51. J. A. Miller, Radical-Radical Reactions in Combustion: Case Studies, Symposium on Physical Chemistry in Atmospheric Science and Combustion: Kinetics of Radical-Radical Reactions, National Meeting of the American Chemical Society, San Francisco, April 6, 1992.
52. W. L. Hase, in Dynamics of Molecular Collisions, W. H. Miller, Ed., Plenum Press, New York, 1976, Part B, p. 121.
53. B. K. Kendrick and R. T Pack, J. Chem. Phys., 102, 1994 (1995).
54. A. J. C. Varandas and A. I. Voronin, J. Phys. Chem., 99, 15846 (1995).
55. A. D. Isaacson and D. G. Truhlar, J. Chem. Phys., 76, 1380 (1982).
56. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, Generalized Transition State Theory, in The Theory of Chemical Reaction Dynamics, M. Baer, Ed., CRC Press, Florida, 1983, Vol. IV, p. 65.
57. D. G. Truhlar and B. C. Garrett, Ann. Rev. Phys. Chem., 35, 159 (1984).
58. B. C. Garrett and D. G. Truhlar, J. Amer. Chem. Soc., 101,4534(1979).
59. W. H. Miller, W. L. Hase, and C. L. Darling, J. Chem. Phys., 91, 2863 (1989).
60. J. M. Bowman, B. Gazdy, and Q. Sun, J. Chem. Phys., 91, 2859 (1989).
61. J. Troe, J. Chem. Soc. Faraday Trans., 90, 2303 (1994).
62. Th. Just, Twenty-Fifth Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1994, pp. 687-704.